CCL:G: Gaussian LogP calculation

 Sent to CCL by: Andreas Klamt [klamt++cosmologic.de]
 Hi Sarah,
quantitative differential solvation between two solvents quite definitely goes beyond the capabilities of simple dielectric continuum solvation models as they are implemented in Gaussian. If you want to calculate logP based on higher level quantum chemistry you can use my COSMO-RS method, which is a statistical thermodynamics of interacting molecular surfaces based on the polarization charge densities resulting
from DFT/COSMO calculations. For more details see the literature
references on on our homepage www.cosmologic.de, or my book "COSMO-RS: From quantum chemistry to fluid phase thermodynamics and drug design", Elsevier, 2005.
The underlying DFT/COSMO calculations are best done using TURBOMOLE, but older versions of GAUSSIAN03 can be used as well (Mike Frisch has removed the capability to write COSMO-RS compatible COSMO files in the latest subreleases!). In a second step you have to use our COSMOtherm program in order to do the thermodynamic calculations. 
 Best regards
 Andreas
 Sarah Kebbell sarah.kebbell2#%#mail.dcu.ie schrieb:
 
 Sent to CCL by: "Sarah Kebbell" [sarah.kebbell2]-[mail.dcu.ie]
 Hi there,
 just wondering if anybody has tried performing a 'logP' calculation in Gaussian.
 There are no options to solvate a molecule in octanol, just enquiring if
 anybody out there written a solvent parameter file for octanol that could
be loaded into Gaussian to perform such a calculation? 
 Many thanks,
 Sarah
Sarah Kebbell XG36, School of Chemical Sciences, 
 Dublin City University,
 Glasnevin,
 Dublin 9
 Ph: +353-1-700-5731
 -=his is automatically added to each message by the mailing script =->
 
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